Information card for entry 4300064

Structure parameters

• Formula: C74 H64 Br Cl4 Mo3 N3 P6 S13
• Calculated formula: C74 H64 Br Cl4 Mo3 N3 P6 S13
• SMILES: [Mo]1234567([Mo]8%10%11%12%13([S]3[S]4%10)([Mo]%14%16%171([S]28)([S]%11[S]%12%14)([S]5[S]6%16)SP(=NP(=[S]%17)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)SP(=NP(=[S]%13)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)SP(=NP(=[S]7)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].C(Cl)Cl.C(Cl)Cl
• Title of publication: Reactivity of the [Mo3(μ3-S)(μ2-S2)3Br6]2- Anion toward the Imidodiphosphinochalcogenido Ligands [N(QPPh2)2]- (Q = S, Se): Synthesis and Characterization of [Mo3(μ3-S)(μ2-S2)3{N(QPPh2)2}3]Br
• Authors of publication: Virginie Béreau; Christopher G. Pernin; James A. Ibers
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 854 - 856
• a: 13.309 ± 0.004 Å
• b: 24.971 ± 0.008 Å
• c: 26.206 ± 0.008 Å
• α: 90°
• β: 93.57 ± 0.006°
• γ: 90°
• Cell volume: 8692 ± 5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.503
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No